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Compound Detail

CHEMBL3582336

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CCn1cc([C@@]2(c3nn(C)c(=O)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3582336
Phase Preclinical
Structure Type MOL
InChI Key RETOYYSEVCBIRN-JIPXPUAJSA-N
10
Targets
14
Activities
1
Assay Types
19
PK Parameters
20
Publications
0
Known Names

Molecular Properties

525.5
MW (Da)
3.17
ALogP
9
HBA
3
HBD
135.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24FN9O2
MW 525.55
Aromatic Rings 6
Heavy Atoms 39
NP-Likeness -0.81

Activity Summary

IC50 14 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 3
CHEMBL3340
 IC50 9.22 9.22 0.6 1
Unchecked
CHEMBL612545
 IC50 9.0 9.0 1.0 1
Somatostatin receptor type 3
CHEMBL2028
 IC50 8.96 8.8 1.1 2
Somatostatin receptor type 3
CHEMBL2238
 IC50 8.89 8.89 1.3 1
Somatostatin receptor subtype 3
CHEMBL3580524
 IC50 8.6 8.6 2.5 1
Somatostatin receptor type 1
CHEMBL1917
 IC50 5.88 5.56 1330.0 2
Somatostatin receptor type 5
CHEMBL1792
 IC50 5.82 5.425 1530.0 2
Substance-K receptor
CHEMBL2327
 IC50 5.37 5.37 4280.0 1
Phosphodiesterase 4
CHEMBL2093863
 IC50 5.25 5.25 5650.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.57 4.53 27000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 27.0 mL.min-1.kg-1 Mus musculus
CL 48.0 mL.min-1.kg-1 Rattus norvegicus
CL 5.3 mL.min-1.kg-1 Canis lupus familiaris
CL 5.3 mL.min-1.kg-1 Macaca mulatta
Cmax 17000.0 nM Canis lupus familiaris
Cmax 5800.0 nM Canis lupus familiaris
F 9.0 % Mus musculus
F 2.0 % Rattus norvegicus
F 100.0 % Canis lupus familiaris
F 40.0 % Macaca mulatta
Fu 0.084 - Mus musculus
Fu 0.145 - Rattus norvegicus
Fu 0.144 - Canis lupus familiaris
Fu 0.074 - Macaca mulatta
Fu 0.098 - Homo sapiens
T1/2 1.2 hr Mus musculus
T1/2 1.2 hr Rattus norvegicus
T1/2 3.2 hr Canis lupus familiaris
T1/2 2.7 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 3 IC50 = 0.6 nM 9.22 Binding affinity to rat SSTR3 26005524
Unchecked IC50 = 1.0 nM 9.0 Binding affinity to rhesus monkey SSTR3 26005524
Somatostatin receptor type 3 IC50 = 1.1 nM 8.96 Antagonist activity against human recombinant SSTR3 expressed in CHO cells asses... 26005524
Somatostatin receptor type 3 IC50 = 1.3 nM 8.89 Displacement of [125I]SS-14 from mouse recombinant SSTR3 expressed in CHO cell m... 26005524
Somatostatin receptor type 3 IC50 = 2.3 nM 8.64 Displacement of [125I]SS-14 from human recombinant SSTR3 expressed in CHO cell m... 26005524
Somatostatin receptor subtype 3 IC50 = 2.5 nM 8.6 Binding affinity to dog SSTR3 26005524
Somatostatin receptor type 1 IC50 = 1330.0 nM 5.88 Inhibition of SSTR1 receptor (unknown origin) 26005524
Somatostatin receptor type 5 IC50 = 1530.0 nM 5.82 Inhibition of SSTR5 receptor (unknown origin) 26005524
Substance-K receptor IC50 = 4280.0 nM 5.37 Inhibition of NK2 receptor (unknown origin) 26005524
Phosphodiesterase 4 IC50 = 5650.0 nM 5.25 Inhibition of PDE4 (unknown origin) 26005524
Somatostatin receptor type 1 IC50 = 5776.0 nM 5.24 Displacement of [125I]SS-14 from human recombinant SSTR1 expressed in CHO cell m... 26005524
Somatostatin receptor type 5 IC50 = 9240.0 nM 5.03 Displacement of [125I]SS-14 from human recombinant SSTR5 expressed in CHO cell m... 26005524
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 27000.0 nM 4.57 Inhibition of human ERG by Patchexpress patch clamp assay 26005524
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 32200.0 nM 4.49 Inhibition of MK499 binding to human ERG 26005524

Literature References

PubMed DOI Target Context # Activities
26005524 10.1021/ml500514w Mus musculus 12
26005524 10.1021/ml500514w Plasma 10
26005524 10.1021/ml500514w Canis familiaris 9
26005524 10.1021/ml500514w Unchecked 6
26005524 10.1021/ml500514w Somatostatin receptor type 3 5
26005524 10.1021/ml500514w Rhesus monkey 4
26005524 10.1021/ml500514w Rattus norvegicus 4
26005524 10.1021/ml500514w Somatostatin receptor type 1 3
26005524 10.1021/ml500514w Somatostatin receptor type 5 3
26005524 10.1021/ml500514w ADMET 3
26005524 10.1021/ml500514w Voltage-gated inwardly rectifying potassium channel KCNH2 2
26005524 10.1021/ml500514w Cytochrome P450 3A4 2
26005524 10.1021/ml500514w Somatostatin receptor type 4 2
26005524 10.1021/ml500514w Somatostatin receptor type 2 2
26005524 10.1021/ml500514w Cytochrome P450 2C8 1
26005524 10.1021/ml500514w Cytochrome P450 2C9 1
26005524 10.1021/ml500514w Cytochrome P450 2D6 1
26005524 10.1021/ml500514w Voltage-dependent L-type calcium channel subunit alpha-1C 1
26005524 10.1021/ml500514w No relevant target 1
26005524 10.1021/ml500514w Sodium channel protein type 5 subunit alpha 1

Data from ChEMBL 36 via Core Engine